On the Singular Neumann Problem in Linear Elasticity

The Neumann problem of linear elasticity is singular with a kernel formed by the rigid motions of the body. There are several tricks that are commonly used to obtain a non-singular linear system. However, they often cause reduced accuracy or lead to poor convergence of the iterative solvers. In this paper, different well-posed formulations of the problem are studied through discretization by the finite element method, and preconditioning strategies based on operator preconditioning are discussed. For each formulation we derive preconditioners that are independent of the discretization parameter. Preconditioners that are robust with respect to the first Lam\'e constant are constructed for the pure displacement formulations, while a preconditioner that is robust in both Lam\'e constants is constructed for the mixed formulation. It is shown that, for convergence in the first Sobolev norm, it is crucial to respect the orthogonality constraint derived from the continuous problem. Based on this observation a modification to the conjugate gradient method is proposed that achieves optimal error convergence of the computed solution

Three real-space discretization techniques in electronic structure calculations

A characteristic feature of the state-of-the-art of real-space methods in electronic structure calculations is the diversity of the techniques used in the discretization of the relevant partial differential equations. In this context, the main approaches include finite-difference methods, various types of finite-elements and wavelets. This paper reports on the results of several code development projects that approach problems related to the electronic structure using these three different discretization methods. We review the ideas behind these methods, give examples of their applications, and discuss their similarities and differences.Comment: 39 pages, 10 figures, accepted to a special issue of "physica status solidi (b) - basic solid state physics" devoted to the CECAM workshop "State of the art developments and perspectives of real-space electronic structure techniques in condensed matter and molecular physics". v2: Minor stylistic and typographical changes, partly inspired by referee comment

Quasiconvex Programming

We define quasiconvex programming, a form of generalized linear programming in which one seeks the point minimizing the pointwise maximum of a collection of quasiconvex functions. We survey algorithms for solving quasiconvex programs either numerically or via generalizations of the dual simplex method from linear programming, and describe varied applications of this geometric optimization technique in meshing, scientific computation, information visualization, automated algorithm analysis, and robust statistics.Comment: 33 pages, 14 figure

Stable low-rank matrix recovery via null space properties

The problem of recovering a matrix of low rank from an incomplete and possibly noisy set of linear measurements arises in a number of areas. In order to derive rigorous recovery results, the measurement map is usually modeled probabilistically. We derive sufficient conditions on the minimal amount of measurements ensuring recovery via convex optimization. We establish our results via certain properties of the null space of the measurement map. In the setting where the measurements are realized as Frobenius inner products with independent standard Gaussian random matrices we show that $10 r (n_1 + n_2)$ measurements are enough to uniformly and stably recover an $n_1 \times n_2$ matrix of rank at most $r$. We then significantly generalize this result by only requiring independent mean-zero, variance one entries with four finite moments at the cost of replacing $10$ by some universal constant. We also study the case of recovering Hermitian rank-$r$ matrices from measurement matrices proportional to rank-one projectors. For $m \geq C r n$ rank-one projective measurements onto independent standard Gaussian vectors, we show that nuclear norm minimization uniformly and stably reconstructs Hermitian rank-$r$ matrices with high probability. Next, we partially de-randomize this by establishing an analogous statement for projectors onto independent elements of a complex projective 4-designs at the cost of a slightly higher sampling rate $m \geq C rn \log n$. Moreover, if the Hermitian matrix to be recovered is known to be positive semidefinite, then we show that the nuclear norm minimization approach may be replaced by minimizing the $\ell_2$-norm of the residual subject to the positive semidefinite constraint. Then no estimate of the noise level is required a priori. We discuss applications in quantum physics and the phase retrieval problem.Comment: 26 page

HARES: an efficient method for first-principles electronic structure calculations of complex systems

We discuss our new implementation of the Real-space Electronic Structure method for studying the atomic and electronic structure of infinite periodic as well as finite systems, based on density functional theory. This improved version which we call HARES (for High-performance-fortran Adaptive grid Real-space Electronic Structure) aims at making the method widely applicable and efficient, using high performance Fortran on parallel architectures. The scaling of various parts of a HARES calculation is analyzed and compared to that of plane-wave based methods. The new developments that lead to enhanced performance, and their parallel implementation, are presented in detail. We illustrate the application of HARES to the study of elemental crystalline solids, molecules and complex crystalline materials, such as blue bronze and zeolites.Comment: 17 two-column pages, including 9 figures, 5 tables. To appear in Computer Physics Communications. Several minor revisions based on feedbac

A new method for aspherical surface fitting with large-volume datasets

In the framework of form characterization of aspherical surfaces, European National Metrology Institutes (NMIs) have been developing ultra-high precision machines having the ability to measure aspherical lenses with an uncertainty of few tens of nanometers. The fitting of the acquired aspherical datasets onto their corresponding theoretical model should be achieved at the same level of precision. In this article, three fitting algorithms are investigated: the Limited memory-Broyden-Fletcher-Goldfarb-Shanno (L-BFGS), the Levenberg–Marquardt (LM) and one variant of the Iterative Closest Point (ICP). They are assessed based on their capacities to converge relatively fast to achieve a nanometric level of accuracy, to manage a large volume of data and to be robust to the position of the data with respect to the model. Nev-ertheless, the algorithms are first evaluated on simulated datasets and their performances are studied. The comparison of these algorithms is extended on measured datasets of an aspherical lens. The results validate the newly used method for the fitting of aspherical surfaces and reveal that it is well adapted, faster and less complex than the LM or ICP methods.EMR